2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid

C12H12FNO6 — CID 114899599

IUPAC2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(Cc1ccc([N+](=O)[O-])c(F)c1)C(=O)O
InChIInChI=1S/C12H12FNO6/c1-12(10(15)16,11(17)20-2)6-7-3-4-9(14(18)19)8(13)5-7/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyNKLJHAAYWCKCMF-UHFFFAOYSA-N
MW285.23 g/mol
LogP1.54
Rot. Bonds5

About 2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid

2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid (PubChem CID 114899599) has the molecular formula C12H12FNO6 and a molecular weight of 285.23 g/mol. Its IUPAC name is 2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
PubChem CID114899599
Molecular FormulaC12H12FNO6
Molecular Weight285.23 g/mol
Exact Mass285.06
IUPAC Name2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
SMILESCOC(=O)C(C)(Cc1ccc([N+](=O)[O-])c(F)c1)C(=O)O
InChIInChI=1S/C12H12FNO6/c1-12(10(15)16,11(17)20-2)6-7-3-4-9(14(18)19)8(13)5-7/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyNKLJHAAYWCKCMF-UHFFFAOYSA-N
XLogP1.54
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899520
2-[(3-fluoro-4-nitrophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 81227808
2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899572
1-(3-fluoro-4-nitrophenyl)propan-2-one
CID 118807590
(2S)-2-[(3-fluoro-4-nitrophenyl)methylamino]propanoic acid
CID 83194383
2-[(2-chloro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899672
1-[(3-fluoro-4-nitrophenyl)methylamino]-2-methylpentan-2-ol
CID 106293013
4-(2-bromo-2-methylpropyl)-1-fluoro-2-nitrobenzene
CID 82255130
2-bromo-N-(3-fluoro-4-nitrophenyl)-2-methylpropanamide
CID 114328999
methyl 2-(5-fluoro-2-nitrophenoxy)-2-methylpropanoate
CID 18952075
2-ethyl-2-(3-fluoro-4-nitrophenoxy)carbonylbutanoic acid
CID 67354263
4-(3-fluoro-4-nitrophenoxy)-2,2-dimethylbutanoic acid
CID 65247608

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The IUPAC name of 2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid (CID 114899599) is 2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid is COC(=O)C(C)(Cc1ccc([N+](=O)[O-])c(F)c1)C(=O)O.
What is the InChIKey of 2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
The InChIKey is NKLJHAAYWCKCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO6/c1-12(10(15)16,11(17)20-2)6-7-3-4-9(14(18)19)8(13)5-7/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid?
2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid has a molecular weight of 285.23 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-4-nitrophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).